Proteolysis-targeting chimeras (PROTACs) are heterobifunctional molecules consisting of
one ligand that binds to a protein of interest (POI) and another that can recruit an E3 …

Abstract Development of new products often relies on the discovery of novel molecules.
While conventional molecular design involves using human expertise to propose …

Fragment-based drug discovery has been an effective paradigm in early-stage drug
development. An open challenge in this area is designing linkers between disconnected …

We study a fundamental problem in structure-based drug design---generating molecules
that bind to specific protein binding sites. While we have witnessed the great success of …

Molecular design strategies are integral to therapeutic progress in drug discovery.
Computational approaches for de novo molecular design have been developed over the …

The goal of structure-based drug discovery is to find small molecules that bind to a given
target protein. Deep learning has been used to generate drug-like molecules with certain …

Artificial intelligence (AI) is booming. Among various AI approaches, generative models
have received much attention in recent years. Inspired by these successes, researchers are …

Abstract PROteolysis TArgeting Chimeras (PROTACs) are heterobifunctional molecules
consisting of two ligands; an “anchor” to bind to an E3 ubiquitin ligase and a “warhead” to …

De novo drug design is a stationary way to build novel ligands in the confined pocket of
receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation …

In the past few years, de novo molecular design has increasingly been using generative
models from the emergent field of Deep Learning, proposing novel compounds that are …